[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate

C30H17Cl2NO7 — CID 19646054

IUPAC[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H17Cl2NO7/c31-24-13-10-19(15-25(24)32)30(38)40-21-11-8-17(9-12-21)26(34)16-39-29(37)18-4-3-5-20(14-18)33-27(35)22-6-1-2-7-23(22)28(33)36/h1-15H,16H2
InChIKeyKJBKDEOUPNOYAZ-UHFFFAOYSA-N
MW574.37 g/mol
LogP6.05
Rot. Bonds7

About [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate

[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 19646054) has the molecular formula C30H17Cl2NO7 and a molecular weight of 574.37 g/mol. Its IUPAC name is [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
PubChem CID19646054
Molecular FormulaC30H17Cl2NO7
Molecular Weight574.37 g/mol
Exact Mass573.04
IUPAC Name[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H17Cl2NO7/c31-24-13-10-19(15-25(24)32)30(38)40-21-11-8-17(9-12-21)26(34)16-39-29(37)18-4-3-5-20(14-18)33-27(35)22-6-1-2-7-23(22)28(33)36/h1-15H,16H2
InChIKeyKJBKDEOUPNOYAZ-UHFFFAOYSA-N
XLogP6.05
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.37
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126184459
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126183539
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
[4-[2-[4-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645771
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate (CID 19646054) is [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate is O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is KJBKDEOUPNOYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl2NO7/c31-24-13-10-19(15-25(24)32)30(38)40-21-11-8-17(9-12-21)26(34)16-39-29(37)18-4-3-5-20(14-18)33-27(35)22-6-1-2-7-23(22)28(33)36/h1-15H,16H2.
What are the key properties of [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 574.37 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 19646054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).